MMsINC Database Search


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MMsINC code: MMs00768089

Type: Ionized
Formula: C₁₈H₁₄NO₄-

SMILES:

O=C1N(c2ccccc2C(=O)[O-])C(=O)CC(C1)c1ccccc1

InChI:

InChI=1/C18H15NO4/c20-16-10-13(12-6-2-1-3-7-12)11-17(21)19(16)15-9-5-4-8-14(15)18(22)23/h1-9,13H,10-11H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8379 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -3.71475	SlogP: 1.4873	Reactive groups: 0

Topological Properties
Globularity: 0.0604233	Sterimol/B1: 3.61808	Sterimol/B2: 3.97454	Sterimol/B3: 4.18697
Sterimol/B4: 4.88202	Sterimol/L: 16.4174

Surface and Volume Properties
Accessible surface: 520.405	Positive charged surface: 254.897	Negative charged surface: 265.508	Volume: 286.375
Hydrophobic surface: 390.459	Hydrophilic surface: 129.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00768088
CHEMBRIDGE-ZINC04315415